3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile

C32H35F3N8O3 — CID 169179445

About 3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile

3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile (PubChem CID 169179445) has the molecular formula C32H35F3N8O3 and a molecular weight of 636.68 g/mol. Its IUPAC name is 3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile
• PubChem CID: 169179445
• Molecular Formula: C32H35F3N8O3
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.28
• IUPAC Name: 3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile
• SMILES: Cn1cnnc1CC1(c2cc(NCCC#N)nc(N3Cc4c(cc(CN5CCCC6OCCC65)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C32H35F3N8O3/c1-41-19-38-40-29(41)14-31(17-45-18-31)21-12-27(37-7-3-6-36)39-28(13-21)43-16-23-22(30(43)44)10-20(11-24(23)32(33,34)35)15-42-8-2-4-26-25(42)5-9-46-26/h10-13,19,25-26H,2-5,7-9,14-18H2,1H3,(H,37,39)
• InChIKey: HSGCXKLTIGPGRD-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 121.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile?

The IUPAC name of 3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile (CID 169179445) is 3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile.

What is the SMILES notation for 3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile?

The canonical SMILES for 3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile is Cn1cnnc1CC1(c2cc(NCCC#N)nc(N3Cc4c(cc(CN5CCCC6OCCC65)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile?

The InChIKey is HSGCXKLTIGPGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O3/c1-41-19-38-40-29(41)14-31(17-45-18-31)21-12-27(37-7-3-6-36)39-28(13-21)43-16-23-22(30(43)44)10-20(11-24(23)32(33,34)35)15-42-8-2-4-26-25(42)5-9-46-26/h10-13,19,25-26H,2-5,7-9,14-18H2,1H3,(H,37,39).

What are the key properties of 3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile?

3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile has a molecular weight of 636.68 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[5-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]amino]propanenitrile is sourced from PubChem (CID 169179445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).